1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea

C18H24F6N2O3 — CID 87457845

IUPAC1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2O3/c1-5-25(11-15(3,4)28)14(27)26(6-2)13-9-7-12(8-10-13)16(29,17(19,20)21)18(22,23)24/h7-10,28-29H,5-6,11H2,1-4H3
InChIKeyIBRDFSMLEOULMR-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.04
Rot. Bonds6

About 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea

1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea (PubChem CID 87457845) has the molecular formula C18H24F6N2O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea
PubChem CID87457845
Molecular FormulaC18H24F6N2O3
Molecular Weight430.39 g/mol
Exact Mass430.17
IUPAC Name1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCCN(CC(C)(C)O)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H24F6N2O3/c1-5-25(11-15(3,4)28)14(27)26(6-2)13-9-7-12(8-10-13)16(29,17(19,20)21)18(22,23)24/h7-10,28-29H,5-6,11H2,1-4H3
InChIKeyIBRDFSMLEOULMR-UHFFFAOYSA-N
XLogP4.04
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea (CID 87457845) is 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea is CCN(CC(C)(C)O)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is IBRDFSMLEOULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N2O3/c1-5-25(11-15(3,4)28)14(27)26(6-2)13-9-7-12(8-10-13)16(29,17(19,20)21)18(22,23)24/h7-10,28-29H,5-6,11H2,1-4H3.
What are the key properties of 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea?
1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 430.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 87457845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).